[gmx-users] Minimization of a drug alone

Ruben Martinez Buey ruben at akilonia.cib.csic.es
Thu Jun 5 18:50:02 CEST 2003

Hi Tanos,

I got it with GROMOS96, so I think it is possible with GROMACS as well!

Maybe, the drug it is not a residue in the GROMACS residue database, so
it cannot be recognized by grompp.

Hope this help

Good luck,

with best wishes,


"Tanos C. C. França" wrote:

> Hifolks,
> Is it possible to perform a em of a drug alone (do not docked into
> a protein ???) in gromacs ?? I have been trying but grompp do not
> recognize the .top file I generated in the PRODRG server. Is there any
> other way of generating the .top file of my DRG ??????
> Thanks a lot in advance.
> Tanos C. C. Franca.
> ---
> Outgoing mail is certified Virus Free.
> Checked by AVG anti-virus system (http://www.grisoft.com).
> Version: 6.0.483 / Virus Database: 279 - Release Date: 19/05/2003


Rubén Martínez-Buey. PhD student
Protein Function and Structure Dept. Lab. 352
Centro de Investigaciones Biológicas (CIB-CSIC)
C/ Velázquez, 144,  28006  MADRID (SPAIN)
Tlf: +34-91-561 18 00 ext. 4380
Fax: +34-91-562 75 18

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20030605/315d2f30/attachment.html>

More information about the gromacs.org_gmx-users mailing list